Table 2. Mean Signed Error (MSE), Mean Absolute Error (MAE), and Standard Deviation (SD) of the Hydration Free Energy in kcal/mol for Various Data Sets by the ESE-PM7 Method with Respect to Reference Values in Comparison with the PM7/COSMO2 Methoda.
| ESE-PM7 |
ESE-PM7(SN) |
PM7/COSMO2 | |||||
|---|---|---|---|---|---|---|---|
| solutes | MSE | MAE | SD | MSE | MAE | SD | SD |
| MNSol (528)b | 0.19 | 2.00 | 2.79 | 0.17 | 1.90 | 2.62 | |
| neutrals (389) | –0.04 | 1.62 | 2.21 | –0.10 | 1.48 | 1.96 | |
| cations (59) | 1.25 | 3.13 | 3.91 | 1.38 | 3.37 | 4.20 | |
| anions (80) | 0.52 | 3.01 | 4.03 | 0.58 | 2.85 | 3.72 | |
| MNSol* (464)c | 0.35 | 1.91 | 2.64 | 0.30 | 1.82 | 2.53 | 2.62d |
| neutrals (330) | 0.08 | 1.46 | 1.90 | –0.04 | 1.33 | 1.72 | 2.24d |
| cations (59) | 1.25 | 3.13 | 3.91 | 1.38 | 3.37 | 4.20 | 2.87d |
| anions (75) | 0.86 | 2.91 | 3.91 | 0.93 | 2.73 | 3.56 | 3.69d |
| Mobley141 (141)c | –0.43 | 1.25 | 1.72 | –0.36 | 1.19 | 1.65 | 2.54e |
| Blind (63)c | –0.83 | 2.53 | 3.49 | –0.53 | 2.30 | 2.94 | |
| SAMPL1 (53)c | –0.24 | 2.35 | 3.50 | –0.15 | 2.30 | 2.91 | 3.73d |
| SAMPL4 (42)c | –0.29 | 1.28 | 1.60 | –0.25 | 1.34 | 1.59 | 1.92d |
| C10 (10)c | 1.00 | 1.65 | 2.22 | 1.08 | 1.77 | 2.31 | 2.28d |
a
The complete lists of solutes, the calculated hydration free energies, and the reference values are given in the Supporting Information.
b
Fitting set; for an explanation, see text.
c
Test set; for an explanation, see text.
d
Data from ref (54).
e
Data from ref (54), “Mobley266” data set.